LAMMPS (16 Mar 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task
# SiO2 for COMB potential

units		metal
atom_style	charge

read_data  	data.comb
  triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  32400 atoms

mass		1 28.0855
group    	type1 type 1
10800 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
mass		2 16.00
group    	type2 type 2
21600 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2

pair_style	comb
pair_coeff	* * ffield.comb Si O
neighbor	0.5 bin
neigh_modify	every 10 delay 0 check yes

timestep        0.0002

thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
thermo_modify	norm yes
velocity  	all create 300.0 3482028
fix		1 all nvt temp 300.0 300.0 0.1
fix  		2 all qeq/comb 10 0.001 file fq.out

thermo   	10
run    		100
Neighbor list info ...
  update every 10 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 12 12 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair comb, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 106.2 | 106.2 | 106.2 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume 
       0          300   -6.8032038   -6.8419806    4.6274455   -11.469426    2.8875895   -1.4437947    13386.415    462016.62 
      10    273.21913   -6.8032489   -6.8385642    4.6221303   -11.460695    2.8872353   -1.4436176    13076.442    462016.62 
      20     242.0051    -6.803367   -6.8346477    4.6208311   -11.455479    2.8870176   -1.4435087    12080.423    462016.62 
      30     214.5618   -6.8034588   -6.8311922     4.620067   -11.451259    2.8870575   -1.4435287    10307.876    462016.62 
      40    198.14521   -6.8035174   -6.8291289    4.6202931   -11.449422    2.8874526   -1.4437263     7765.732    462016.62 
      50    197.15561   -6.8035468   -6.8290303    4.6219602   -11.450991    2.8883366   -1.4441683    4432.7134    462016.62 
      60    212.04532   -6.8035584   -6.8309666    4.6260476   -11.457014    2.8896425   -1.4448212    324.71226    462016.62 
      70    239.37999   -6.8035665   -6.8345078    4.6322984   -11.466806    2.8912723   -1.4456361   -4497.0492    462016.62 
      80    272.98301    -6.803583   -6.8388677    4.6404093   -11.479277    2.8932784   -1.4466392   -9896.1704    462016.62 
      90    305.77651   -6.8036184   -6.8431419    4.6512736   -11.494415    2.8953109   -1.4476554   -15675.983    462016.62 
     100    331.58255   -6.8036753   -6.8465344     4.662727   -11.509261     2.897273   -1.4486365   -21675.515    462016.62 
Loop time of 517.206 on 1 procs for 100 steps with 32400 atoms

Performance: 0.003 ns/day, 7183.417 hours/ns, 0.193 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.18     | 114.18     | 114.18     |   0.0 | 22.08
Neigh   | 0.47558    | 0.47558    | 0.47558    |   0.0 |  0.09
Comm    | 0.030611   | 0.030611   | 0.030611   |   0.0 |  0.01
Output  | 0.0024922  | 0.0024922  | 0.0024922  |   0.0 |  0.00
Modify  | 402.51     | 402.51     | 402.51     |   0.0 | 77.82
Other   |            | 0.006137   |            |       |  0.00

Nlocal:    32400 ave 32400 max 32400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    42518 ave 42518 max 42518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.85317e+07 ave 1.85317e+07 max 1.85317e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18531740
Ave neighs/atom = 571.967
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:09:18
